/dicopper diCu_EaltF

Title:	/dicopper diCu_EaltF_opt
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/3523
Program:	ADF 2019
Author:	Swart, Marcel
Formula:	C36H36Cu2N10O2
Calculation type:	Single point Quild (Solvation)
Method(s):	DFT ( S12g-x PBEc )
	PW92 == Not Default ==
Core Treatment :	Frozen Orbital(s)
Symmetry :	NOSYM

ATOM INFO

Atomic coordinates [Å]

86
/dicopper diCu_EaltF_opt
Cu	1.427900	-0.643100	-0.092200
O	-0.464200	-0.988100	-2.077400
N	-0.195800	-0.381900	-1.095500
N	1.986200	-2.563400	-0.093800
N	3.440100	-0.398100	0.505800
N	2.200000	1.787100	-0.549800
N	6.408300	-1.498900	-0.187800
C	1.371900	-3.588500	-0.697500
H	0.532000	-3.337500	-1.342700
C	1.784900	-4.898000	-0.517100
H	1.262500	-5.704300	-1.023400
C	2.875900	-5.143600	0.310000
H	3.232000	-6.158900	0.465700
C	3.516900	-4.076500	0.927500
H	4.381500	-4.231300	1.567200
C	3.040700	-2.791700	0.712600
C	3.634100	-1.576700	1.369500
H	3.103500	-1.390200	2.311800
H	4.688000	-1.750500	1.613400
C	3.595400	0.868200	1.226600
H	4.644000	1.062000	1.489200
H	3.054100	0.778700	2.175900
C	3.025900	2.047500	0.469100
C	3.317900	3.347600	0.877100
H	4.004700	3.522100	1.702500
C	2.705800	4.407100	0.219800
H	2.905800	5.431400	0.525800
C	1.834800	4.137800	-0.831700
H	1.333200	4.936500	-1.371800
C	1.620500	2.811900	-1.183100
H	0.952100	2.550500	-2.004100
C	4.284700	-0.464500	-0.731000
H	3.945600	0.337300	-1.388800
H	4.069200	-1.415900	-1.222800
C	5.764300	-0.357900	-0.485900
C	6.412200	0.876400	-0.558800
H	5.853800	1.773000	-0.821300
C	7.776200	0.940000	-0.301000
H	8.304500	1.889500	-0.352300
C	8.446400	-0.233800	0.019300
H	9.513300	-0.237400	0.228600
C	7.720100	-1.421200	0.058400
H	8.219700	-2.361200	0.295600
Cu	-1.427900	0.643100	0.092200
O	0.464200	0.988100	2.077400
N	0.195800	0.381900	1.095500
N	-1.986200	2.563400	0.093800
N	-3.440100	0.398100	-0.505800
N	-2.200000	-1.787100	0.549800
N	-6.408300	1.498900	0.187800
C	-1.371900	3.588500	0.697500
H	-0.532000	3.337500	1.342700
C	-1.784900	4.898000	0.517100
H	-1.262500	5.704300	1.023400
C	-2.875900	5.143600	-0.310000
H	-3.232000	6.158900	-0.465700
C	-3.516900	4.076500	-0.927500
H	-4.381500	4.231300	-1.567200
C	-3.040700	2.791700	-0.712600
C	-3.634100	1.576700	-1.369500
H	-3.103500	1.390200	-2.311800
H	-4.688000	1.750500	-1.613400
C	-3.595400	-0.868200	-1.226600
H	-4.644000	-1.062000	-1.489200
H	-3.054100	-0.778700	-2.175900
C	-3.025900	-2.047500	-0.469100
C	-3.317900	-3.347600	-0.877100
H	-4.004700	-3.522100	-1.702500
C	-2.705800	-4.407100	-0.219800
H	-2.905800	-5.431400	-0.525800
C	-1.834800	-4.137800	0.831700
H	-1.333200	-4.936500	1.371800
C	-1.620500	-2.811900	1.183100
H	-0.952100	-2.550500	2.004100
C	-4.284700	0.464500	0.731000
H	-3.945600	-0.337300	1.388800
H	-4.069200	1.415900	1.222800
C	-5.764300	0.357900	0.485900
C	-6.412200	-0.876400	0.558800
H	-5.853800	-1.773000	0.821300
C	-7.776200	-0.940000	0.301000
H	-8.304500	-1.889500	0.352300
C	-8.446400	0.233800	-0.019300
H	-9.513300	0.237400	-0.228600
C	-7.720100	1.421200	-0.058400
H	-8.219700	2.361200	-0.295600

MOLECULAR INFO

Charge:	2
Multiplicity:	1
Spin polarization:	0

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	2.53000	Å
Dielectric Constant (EPSL)	32.60000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-10
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Timing

Factor
Cpu	838.43
System	33.87
Elapsed	885.50

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-482.0352	eV
Kinetic Energy	483.5527	eV
Coulomb (Steric+OrbInt) Energy	-45.0852	eV
XC Energy	-500.7226	eV
Solvation	-5.0442	eV
Dispersion Energy	-2.7100	eV
Total Bonding Energy	-552.0444	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000024434
Orthogonalized Fragments:	0.00050813389349
SCF:	0.00076497292205

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)


quad-xx	80.14739545
quad-xy	0.06189738
quad-xz	37.05260551
quad-yy	26.30145725
quad-yz	-8.02703594
quad-zz	-106.44885270

S**2

	exact	expectation value
Total S2 (S squared)	0.00000	0.00000

Timing

Factor
Cpu	784.22
System	30.62
Elapsed	828.43

Report data

This HTML file

GENERAL INFO

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Solvation input

JOB | SCF Converged

Timing

JOB | SCF Converged

Bonding Energy (Summary)

Fit Test

MOs / SFO gross populations

MOs Energies

Orbital Energies, all Irreps, both Spins

Mulliken Atomic Charges

Multipole Derived Atomic Charges

MDC spin density (spinA - spinB)

Quadrupole Moment (Buckingham convention)

S**2

Timing